N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 820084
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1(CC1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)7-15-9-16(24-21-15)17(23)19-10-18(5-6-18)11-22-14(4)8-13(3)20-22/h8-9,12H,5-7,10-11H2,1-4H3,(H,19,23)
• InChIKey: IYMNKKOCNWHHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.454197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0209994
• LogD (pH = 7.4): 2.0239518
• Log P: 2.0240238
• 摩尔折射率: 104.2767 cm^3
• 极化性: 34.8679 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.26
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7